(6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

C33H35N5O4 — CID 122600462

About (6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

(6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600462) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is (6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

• Compound Name: (6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
• PubChem CID: 122600462
• Molecular Formula: C33H35N5O4
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.27
• IUPAC Name: (6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
• SMILES: COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCN(C(=O)c5ccccc5)CC4)C3)cc2c1
• InChI: InChI=1S/C33H35N5O4/c1-42-28-12-13-29-26(18-28)19-30(34-29)33(41)37-22-27(38(31(39)23-37)20-24-8-4-2-5-9-24)21-35-14-16-36(17-15-35)32(40)25-10-6-3-7-11-25/h2-13,18-19,27,34H,14-17,20-23H2,1H3/t27-/m0/s1
• InChIKey: NOIWTGZCVPPNMX-MHZLTWQESA-N
• XLogP: 3.49
• TPSA: 89.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?

The IUPAC name of (6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600462) is (6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

What is the SMILES notation for (6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?

The canonical SMILES for (6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCN(C(=O)c5ccccc5)CC4)C3)cc2c1.

What is the InChIKey of (6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?

The InChIKey is NOIWTGZCVPPNMX-MHZLTWQESA-N. The full InChI is InChI=1S/C33H35N5O4/c1-42-28-12-13-29-26(18-28)19-30(34-29)33(41)37-22-27(38(31(39)23-37)20-24-8-4-2-5-9-24)21-35-14-16-36(17-15-35)32(40)25-10-6-3-7-11-25/h2-13,18-19,27,34H,14-17,20-23H2,1H3/t27-/m0/s1.

What are the key properties of (6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?

(6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 565.67 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).